(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate

C33H44O8S2 — CID 89027594

About (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate (PubChem CID 89027594) has the molecular formula C33H44O8S2 and a molecular weight of 632.84 g/mol. Its IUPAC name is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate
• PubChem CID: 89027594
• Molecular Formula: C33H44O8S2
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.25
• IUPAC Name: (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate
• SMILES: CC1(C)C2CC(OS(=O)(=O)c3ccc(Cc4ccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)cc4)cc3)C(C)(O)C1C2
• InChI: InChI=1S/C33H44O8S2/c1-30(2)22-16-26(30)32(5,34)28(18-22)40-42(36,37)24-11-7-20(8-12-24)15-21-9-13-25(14-10-21)43(38,39)41-29-19-23-17-27(31(23,3)4)33(29,6)35/h7-14,22-23,26-29,34-35H,15-19H2,1-6H3
• InChIKey: NPVYUDFTCQUGSB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate?

The IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate (CID 89027594) is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate.

What is the SMILES notation for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate?

The canonical SMILES for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate is CC1(C)C2CC(OS(=O)(=O)c3ccc(Cc4ccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)cc4)cc3)C(C)(O)C1C2.

What is the InChIKey of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate?

The InChIKey is NPVYUDFTCQUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O8S2/c1-30(2)22-16-26(30)32(5,34)28(18-22)40-42(36,37)24-11-7-20(8-12-24)15-21-9-13-25(14-10-21)43(38,39)41-29-19-23-17-27(31(23,3)4)33(29,6)35/h7-14,22-23,26-29,34-35H,15-19H2,1-6H3.

What are the key properties of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate?

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate has a molecular weight of 632.84 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]methyl]benzenesulfonate is sourced from PubChem (CID 89027594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).